N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide

C21H20N4O2 — CID 173306551

IUPACN-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(NCC=O)ccc23)cc1
InChIInChI=1S/C21H20N4O2/c22-20(23)15-6-4-14(5-7-15)13-25-21(27)19-3-1-2-16-12-17(24-10-11-26)8-9-18(16)19/h1-9,11-12,24H,10,13H2,(H3,22,23)(H,25,27)
InChIKeyRNIIAPBSMNDPIP-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.66
Rot. Bonds7

About N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide (PubChem CID 173306551) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
PubChem CID173306551
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(NCC=O)ccc23)cc1
InChIInChI=1S/C21H20N4O2/c22-20(23)15-6-4-14(5-7-15)13-25-21(27)19-3-1-2-16-12-17(24-10-11-26)8-9-18(16)19/h1-9,11-12,24H,10,13H2,(H3,22,23)(H,25,27)
InChIKeyRNIIAPBSMNDPIP-UHFFFAOYSA-N
XLogP2.66
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride
CID 67614478
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
CID 108923199
N-[[4-(hydroxycarbamoyl)phenyl]methyl]naphthalene-1-carboxamide
CID 10125717
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
4-[[[6-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]benzoic acid
CID 70668420
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-[(4-sulfamoylphenyl)methyl]naphthalene-1-carboxamide
CID 4125317
N-[[4-[(3-methylphenyl)methylcarbamoyl]phenyl]methyl]naphthalene-1-carboxamide
CID 10645141
N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
CID 70064240

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide (CID 173306551) is N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(NCC=O)ccc23)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide?
The InChIKey is RNIIAPBSMNDPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-20(23)15-6-4-14(5-7-15)13-25-21(27)19-3-1-2-16-12-17(24-10-11-26)8-9-18(16)19/h1-9,11-12,24H,10,13H2,(H3,22,23)(H,25,27).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide is sourced from PubChem (CID 173306551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).